diff --git a/pureMaterials/createPurematlib_test.py b/pureMaterials/createPurematlib_test.py new file mode 100644 index 0000000..158637a --- /dev/null +++ b/pureMaterials/createPurematlib_test.py @@ -0,0 +1,591 @@ +#! /usr/bin/python +# +# -updated for python3 (print) and updated for changes in python modules +# +# pure fusion materials based on FESS-FNSF, ARIES, EU-DEMO +# -can be used for mixing homogenized regions +# -generally impurities at <~1e-3 wt. percent (10 wppm) are removed from materials +# (except SS-316 steels may contain boron impurity) +# +# +import os +from typing import Dict, Union, Optional +from pyne import material +from pyne.material import Material, MultiMaterial +from pyne.material_library import MaterialLibrary +from pyne import nucname +# +# + +def enrich( + nucvec: Dict[int, float], old_key: int, new_values: Dict[int, float] +) -> Dict[int, float]: + """Update nuclear vector by replacing an old key with new key-value pairs.""" + + if old_key in nucvec: + fract = nucvec.pop(old_key) + for key, value in new_values.items(): + nucvec[key] = value * fract + else: + found_key = None + for key in list(nucvec.keys()): + if nucname.id(old_key) == nucname.id(key): + found_key = key + break + + if found_key is not None: + fract = nucvec.pop(found_key) + for new_key, value in new_values.items(): + nucvec[new_key] = value * fract # check if percent works also + + return nucvec + + +def make_mat( + nucvec: Dict[int, float], + density: float, + citation: str, + molecular_mass: Optional[float] = None, + mass_enrichment: Optional[Dict[int, Dict[int, float]]] = None, +) -> Material: + """Create a Material object from nuclear vector data.""" + if mass_enrichment is not None: + for isotope, enrichment_vector in mass_enrichment.items(): + enriched_mat = Material( + {key: value for key, value in enrichment_vector.items()} + ) + nucvec = enrich(nucvec, isotope, enriched_mat.comp) + mat = Material(nucvec, density=density, metadata={"citation": citation}) + if molecular_mass: + mat.molecular_mass = molecular_mass + return mat.expand_elements() + + +def make_mat_from_atom( + atom_frac: Dict[Union[int, str], float], + density: float, + citation: str, + mass_enrichment: Optional[Dict[int, Dict[int, float]]] = None, +) -> Material: + """Create a Material object from atom fraction data.""" + if mass_enrichment is not None: + for isotope, enrichment_vector in mass_enrichment.items(): + enriched_mat = Material( + {key: value for key, value in enrichment_vector.items()} + ) + atom_frac = enrich(atom_frac, isotope, enriched_mat.to_atom_frac()) + + mat = Material() + mat.from_atom_frac(atom_frac) + mat.density = density + mat.metadata["citation"] = citation + return mat.expand_elements() +mat_data = {} + +# fullreference: KluehJNM_2000 R.L. Klueh et al. jnm 2000 DOI:10.1016/S0022-3115(00)00060-X +mat_data['MF82H'] = { + 'nucvec' : {60000000: 0.1, 230000000: 0.2, 240000000: 7.5, 260000000: 90.18, 730000000: 0.02, 740000000: 2.0}, + 'density' : 7.89, + 'citation' : 'KluehJNM_2000' + } + +mat_data["Li2TiO3mass"] = { + "nucvec": {30000000: 2, 80000000: 3, 220000000: 1}, + "density": 3.43, + "citation": "HernandezFusEngDes_2018", +} + +mat_data["Li2TiO3mass60"] = { + "nucvec": {30060000: (.6*2), 30070000: (2*.4), 80000000: 3, 220000000: 1}, + "density": 3.43, + "citation": "HernandezFusEngDes_2018", +} + +mat_data['Li4SiO4mass'] = { + 'nucvec' : {30000000:4, 80000000:4, 140000000:1}, + 'density' : 2.40, + "citation" : 'HernandezFusEngDes_2018' + } + +mat_data["Li4SiO4mass60"] = { + "nucvec": {30060000: (.6*4), 30070000: (4*.4), 80000000: 4, 140000000: 1}, + "density": 3.43, + "citation": "HernandezFusEngDes_2018", +} + +# fullreference: ChenNucEngTech_2013 Y. Chen Nuclear and Engineering Technology, vol. 45, 2013. https://doi.org/10.5516/NET.07.2013.706 +# fullreference: SmithBCSSANLvol2_1984, D.L. Smith et al., "Blanket Comparison and Selection Study Final Report", ANL/FPP-84-1, volume 2, Chapter 6, 1984. (HT-9 density pdf page 32 and 49) +mat_data['HT9'] = { + 'nucvec' : {60000000: 0.2, 230000000: 0.25, 240000000: 12.0, 260000000: 85.55, 280000000: 0.5, 420000000: 1.0, 740000000: 0.5}, + 'density' : 7.8, # density BCSSvol2 pdf page 32 and page 49 + 'citation' : 'KluehJNM_2000 and SmithBCSSANLvol2_1984' + } + +# fullreference: MergiaJNM_2008 K. Mergia, N. Boukos jnm 2008 https://doi.org/10.1016/j.jnucmat.2007.03.267 +# wt percent 0.11C, 8.9Cr, 0.42Mn, 0.19V, 1.10W, 0.14Ta, balance Fe +mat_data['EUROFER97'] = { + 'nucvec' : {60000000: 0.11, 230000000: 0.19, 240000000: 8.9, 250000000: 0.42, 260000000: 89.14, 730000000: 0.14, 740000000: 1.10}, + 'density' : 7.75, + 'citation' : 'MergiaJNM_2008' + } + +# reference: KluehJNM_2000 MF82H with 3 wt. percent B replacing some Fe +mat_data['BMF82H'] = { + 'nucvec' : {50000000: 3.0, 60000000: 0.1, 230000000: 0.2, 240000000: 7.5, 260000000: 87.18, 730000000: 0.02, 740000000: 2.0}, + 'density' : 7.89, + 'citation' : 'KluehJNM_2000' + } + +# fullreference: pnnl-15870rev1 R.J. McConn, et al. "Compendium of Material Composition Data for Radiation Transport Modeling", PNNL-15870 Rev. 1, 2011. +mat_data['Water'] = { + 'nucvec' : {10000000: 11.1894, 80000000: 88.8106}, + 'density' : 1.0, + 'citation' : 'pnnl-15870rev1' + } + +# reference: pnnl-15870rev1 +mat_data['SiC'] = { + 'nucvec' : {60000000 : 29.9547, 140000000: 70.0453}, + 'density' : 3.21, + 'citation' : 'pnnl-15870rev1' + } + +# note SS-316L(N)-IG and EUROFER composition (but not density) in +# reference: GilbertNucFus_2017 +# M. Gilbert et al., Nucl. Fusion 57 (2017) 046015 +# https://doi.org/10.1088/1741-4326/aa5bd7 +# +# more extensive collection of ITER materials composition but not density +# fullreference: GilbertHandbookITERCCFE_2016 M. Gilbert, et al., "Handbook of activation, transmutation, and radiation damage properties of the elements and of ITER materials simulated using FISPACT-II & TENDL-2015; ITER FW armour focus", CCFE-R(16)37, September 2016. https://fispact.ukaea.uk/wp-content/uploads/2016/10/CCFE-R1637.pdf + +# reference: GilbertHandbookITERCCFE_2016 +# contains 300 wppm B which is important to assess typical He production level +mat_data['SS316LN'] = { + 'nucvec' : {50000000:0.030, 60000000:0.030, 70000000:0.160, 140000000:1.0, 150000000:0.030, 160000000:0.020, 240000000:17.250, 250000000:2.00 , 260000000:64.830, 270000000:0.100, 280000000:12.00, 410000000:0.050, 420000000:2.5}, + 'density' : 7.93, + 'citation' : 'GilbertHandbookITERCCFE_2016' + } + +# reference: GilbertHandbookITERCCFE_2016 10 wppm B which is important to assess typical He production level +mat_data['SS316LNIG'] = { + 'nucvec' : {50000000:0.001, 60000000:0.03, 70000000:0.070, 140000000:0.50, 150000000:0.025, 160000000:0.010, 220000000:0.10, 240000000:17.50, 250000000:1.80, 260000000:64.844, 270000000:0.05, 280000000:12.25, 290000000:0.30, 410000000:0.010, 420000000:2.5, 730000000:0.01}, + 'density' : 7.93, + 'citation' : 'GilbertHandbookITERCCFE_2016' + } + +# reference: pnnl-15870rev1 +# added 10 wppm B which is important to assess typical He production level +mat_data['SS316L'] = { + 'nucvec' : {50000000:0.001, 60000000:0.03, 140000000:1.0, 150000000:0.045, 160000000:0.03, 240000000:17, 250000000:2, 260000000:65.394, 280000000:12, 420000000:2.5}, + 'density' : 8.00, + 'citation' : 'pnnl-15870rev1' + } + +# reference: FESS-FNSF very similar to GFFpolyimide from ARIES +mat_data['Eins'] = { + 'nucvec' : {10000000:1.96, 60000000:24.12, 70000000:1.46, 80000000:40.19, 120000000:3.92, 130000000: 8.6, 140000000:19.75}, + 'density' : 1.8, + 'citation' : 'FESS-FNSF and ARIES GFFpolyimide' + } + +# fullreference: BohmFusSciTec_2019 https://doi.org/10.1080/15361055.2019.1600930 +# fullreference: MartelliFusEngDes_2019 https://doi.org/10.1016/j.fusengdes.2018.11.028 +mat_data['Pb157Li90'] = { + 'nucvec' : {30060000: 0.4905, 30070000: 0.0545,820000000: 99.455}, + 'density' : 9.32, # not sure of Temperature + 'molecular_mass': 175.6273, + 'citation' : 'BohmFusSciTec_2019' + } + + +# fullreference: ElGuebalyARIESCSFTI_2006 L. El-Guebaly, "Final Radial Build and Composition for LiPb/FS/He System", Sep. 2006. https://fti.neep.wisc.edu/fti.neep.wisc.edu/aries/BUILD-CS/build092606.pdf +# fullreference: HeizenroederComments2005 P. Heizenroeder and R. Reed "Comments on Selection of U.S. ITER CS Coil Jacket Material", Sep. 12, 2005 +mat_data['JK2LBSteel'] = { + 'nucvec' : {50000000:0.002, 60000000:0.02, 70000000:0.2, 140000000:0.3, 150000000:0.004, 160000000:0.004, 240000000:13, 250000000:21, 260000000:55.47, 280000000:9, 420000000:1}, + 'density' : 8.0, + 'citation' : 'ElGuebalyARIESCSFTI_2006' + } + +# reference: FESS-FNSF and ??? +mat_data['TernaryNb3Sn'] = { + 'nucvec' : {410000000:68.95, 500000000:30, 220000000:1.05}, + 'density' : 8.9, + 'citation' : 'FESS-FNSF and ???' + } + +# reference: ITER and CRC Handbook of Chemistry and Physics density at 4 K +# fullreference: CRChandbook64 64th CRC Handbook of Chemistry and Physics page B-117, density at 4 K +mat_data['LHe'] = { + 'nucvec' : {20000000: 100}, + 'density' : 0.149, + 'citation' : 'CRChandbook64B117' + } + +# fullreference: JawadORNL_2005 M. Jawad et al. , "Development of a New Class of Fe-3Cr-W(V) Ferritic Steels for Industrial Process Applications", ORNL/TM-2005/82, 2005. https://doi.org/10.2172/838517 +mat_data['Cr3FS'] = { + 'nucvec' : {60000:0.1, 140000:0.14, 230000:0.25, 240000:3.0, 250000:0.5, 260000:93.01, 740000:3.0}, + 'density' : 7.89, + 'citation' : 'JawadORNL_2005 and ???' + } + +# ODS LiPb-corrosion-resistant steel with Present impurities removed +# fullreference: PintDOE_ER_0313_57_2014 B. Pint et al., DEVELOPMENT OF ODS FeCrAl FOR FUSION REACTOR APPLICATIONS, Fusion Reactor Materials Program Semi-annual Report, Dec. 2014, DOE/ER- 0313/57 Section 2.1, https://fmp.ornl.gov/semiannual-progress-reports/fusion-materials-semiannual-progress-report-57.pdf +# reference: KluehJNM_2000 (for some impurities) +# Density = 7.799 g/cm3, as determined for 14YWT alloy, per David Hoelzer +# +mat_data['ODS125Y'] = { + 'nucvec' : {60000000: 0.0380, 70000000:0.0455, 80000000:0.8420, 130000000:4.8, 140000000:0.02, 160000000:0.0020, 220000000:0.01, 240000000:11.4, 260000000:82.6025, 390000000:0.19, 740000000:0.05}, + 'density' : 7.799, + 'citation' : 'PintDOE_ER_0313_57_2014 and KluehJNM_2000 ' + } + +# reference: pnnl-15870rev1 at T=20C +mat_data['D2O'] = { + 'nucvec' : {10020000:20.1133, 80000000:79.8867}, + 'density' : 1.10534, + 'citation' : 'pnnl-15870rev1' + } + +# fullreference: WidodoJoPCS_2018 Journal of Physics Conference Series doi:10.1088/1742-6596/962/1/012039 and KTA Standards 1986 +# also reference: pnnl-15870rev1 +mat_data['HeNIST'] = { + 'nucvec' : {20000000: 100}, + 'density' : 0.00016647, # at 20 C (293.15 K), 1 atm (1.01325 bar) + 'citation' : 'WidodoJoPCS_2018 and pnnl-15870rev1' + } + +# high pressure He gas ref. +# reference: WidodoJoPCS_2018 doi:10.1088/1742-6596/962/1/012039 and KTA Standards 1986 +mat_data['HeT410P1'] = { + 'nucvec' : {20000000: 100}, + 'density' : 0.00007048, # at 410 C, 1 bar + 'citation' : 'WidodoJoPCS_2018' + } + +mat_data['HeT410P80'] = { + 'nucvec' : {20000000: 100}, + 'density' : 0.00571698, # at 410 C, 80 bar + 'citation' : 'WidodoJoPCS_2018' + } + +# air (Dry, Near Sea Level) +# reference: pnnl-15870rev1 +mat_data['AirSTP'] = { + 'nucvec' : {60000000 : 0.0124, 70000000 : 75.5268, 80000000 : 23.1781, 180000000: 1.2827}, + 'density' : 0.001205, + 'citation' : 'pnnl-15870rev1' + } + +# concrete (Ordinary NBS 04) +# reference: pnnl-15870rev1 +mat_data['Concrete'] = { + 'nucvec' : {10000000 : 0.5558, 80000000 : 49.8076, 110000000: 1.7101, 120000000: 0.2565, 130000000: 4.5746, 140000000: 31.5092, 160000000: 0.1283, 190000000: 1.9239, 200000000: 8.2941, 260000000: 1.2398}, + 'density' : 2.35, + 'citation' : 'pnnl-15870rev1' + } + +# reference: pnnl-15870rev1 +mat_data['W'] = { + 'nucvec' : {740000000: 100.0}, + 'density' : 19.30, + 'citation' : 'pnnl-15870rev1' + } + +# reference: pnnl-15870rev1 +mat_data['Fe'] = { + 'nucvec' : {260000000: 100.0}, + 'density' : 7.874, + 'citation' : 'pnnl-15870rev1' + } + +# reference: pnnl-15870rev1 +mat_data['Na'] = { + 'nucvec' : {110000000: 100.0}, + 'density' : 0.971, + 'citation' : 'pnnl-15870rev1' + } + +# reference: pnnl-15870rev1 reactor graphite without boron impurity +mat_data['C'] = { + 'nucvec' : {60000000:1.0}, + 'density' : 1.7, + 'citation' : 'pnnl-15870rev1' + } + +# reference: pnnl-15870rev1 +mat_data['Si'] = { + 'nucvec' : {140000000:1.0}, + 'density' : 2.33, + 'citation' : 'pnnl-15870rev1' + } + +# reference: pnnl-15870rev1 +mat_data['Cu'] = { + 'nucvec' : {290000000:1.0}, + 'density' : 8.96, + 'citation' : 'pnnl-15870rev1' + } + +# reference: pnnl-15870rev1 +mat_data['Sn'] = { + 'nucvec' : {500000000:1.0}, + 'density' : 7.31, + 'citation' : 'pnnl-15870rev1' + } + +# reference: pnnl-15870rev1 +mat_data['Ta'] = { + 'nucvec' : {730000000:1.0}, + 'density' : 16.654, + 'citation' : 'pnnl-15870rev1' + } + +# reference: pnnl-15870rev1 +mat_data['Pb'] = { + 'nucvec' : {820000000: 100.0}, + 'density' : 11.35, + 'citation' : 'pnnl-15870rev1' + } + +# fullreference: HernandezFusEngDes_2018 F.A. Hernandez, P. Pereslavtsev, Fusion Engineering and Design vol. 137, 2018 https://doi.org/10.1016/j.fusengdes.2018.09.014 +mat_data['Be'] = { + 'nucvec' : {40000000:1.0}, + 'density' : 1.85, + 'citation' : 'HernandezFusEngDes_2018' + } + +# reference: HernandezFusEngDes_2018 +# F.A. Hernandez, P. Pereslavtsev, Fusion Engineering and Design vol. 137, 2018 +# https://doi.org/10.1016/j.fusengdes.2018.09.014 +mat_data['Be12Ti'] = { + 'atom_frac' : {40000000:12,220000000:1}, + 'density' : 2.28, + 'citation' : 'HernandezFusEngDes_2018' + } + +# reference: HernandezFusEngDes_2018 +# F.A. Hernandez, P. Pereslavtsev, Fusion Engineering and Design vol. 137, 2018 +# https://doi.org/10.1016/j.fusengdes.2018.09.014 +mat_data['Be12V'] = { + 'atom_frac' : {40000000:12,230000000:1}, + 'density' : 2.39, + 'citation' : 'HernandezFusEngDes_2018' + } + +li6enrichment = 0.60 # weight fraction enrichment of Li-6 desired +li6enrichStr = f'Li{li6enrichment * 100}' +liXweightfraction = Material({'Li6': li6enrichment, 'Li7': (1.0-li6enrichment)}) +OXweightfraction = Material({"O16": 0.6, "O17": 0.2, "O18": 0.2}) + +# Li ceramics +# reference: HernandezFusEngDes_2018 F.A. Hernandez, P. Pereslavtsev, Fusion Engineering and Design vol. 137, 2018 https://doi.org/10.1016/j.fusengdes.2018.09.014 +# F.A. Hernandez, et al., Fusion Engineering and Design, Volume 157, 2020, 111614 +# https://doi.org/10.1016/j.fusengdes.2020.111614 +# ceramic breeders Li4SiO4 and Li2TiO3 at 60 wt. percent Li-6 EU-DEMO +# note manufacturing may result in lower density of 80-90% of theoretical + +mat_data['Li4SiO4nat'] = { + 'atom_frac' : {30000000:4, 80000000:4, 140000000:1}, + 'density' : 2.40, + 'citation' : 'HernandezFusEngDes_2018' + } + +mat_data['Li2TiO3nat'] = { + 'atom_frac' : {30000000:2, 80000000:3, 220000000:1}, + 'density' : 3.43, + 'citation' : 'HernandezFusEngDes_2018' + } + +mat_data['Li4SiO4' + li6enrichStr] = { + 'atom_frac' : {liXweightfraction:4, 80000000:4, 140000000:1}, + 'density' : 2.40, + 'citation' : 'HernandezFusEngDes_2018' + } + +mat_data['Li4SiO4_atom_oxygen'] = { + 'atom_frac' : {liXweightfraction:4, OXweightfraction:4, 140000000:1}, + 'density' : 2.40, + 'citation' : 'HernandezFusEngDes_2018' + } +# example of nucvec not working the same as atom +""" +mat_data['Li4SiO4_mass_oxygen'] = { + 'nucvec' : {liXweightfraction:4, OXweightfraction:4, 140000000:1}, + 'density' : 2.40, + 'citation' : 'HernandezFusEngDes_2018' + } +""" + +mat_data['Li2TiO3_mass_oxygen'] = { + 'nucvec' : {30060000: (.6*2), 30070000: (2*.4),80160000: (0.6*3), 80170000: (0.2*3), 80180000: (0.2*3), 220000000: 1}, + 'density' : 3.43, + 'citation' : 'HernandezFusEngDes_2018' + } + +mat_data['Li4SiO4_mass_oxygen'] = { + 'nucvec' : {30060000: (.6*4), 30070000: (4*.4),80160000: 0.6*4, 80170000: 0.2*4, 80180000: 0.2*4, 140000000: 1}, + 'density' : 2.40, + 'citation' : 'HernandezFusEngDes_2018' + } + +mat_data['Li2TiO3' + li6enrichStr] = { + 'atom_frac' : {liXweightfraction:2, 80000000:3, 220000000:1}, + 'density' : 3.43, + 'citation' : 'HernandezFusEngDes_2018' + } + +mat_data['Li2TiO3_atom_oxygen'] = { + 'atom_frac' : {liXweightfraction:2, OXweightfraction:3, 220000000:1}, + 'density' : 3.43, + 'citation' : 'HernandezFusEngDes_2018' + } + +# fullreference: SohalINLEXT-10-18297_2013 M. Sohal et al., "Engineering Database of Liquid Salt Thermophysical and Thermochemical Properties", INL/EXT-10-18297, June 2013. https://inldigitallibrary.inl.gov/sites/STI/STI/5698704.pdf +mat_data['FlibeNat'] = { + 'atom_frac' : {30000000:2,40000000:1,90000000:4}, + 'density' : 1.94, + 'citation' : 'SohalINLEXT-10-18297_2013' + } + +# reference: SohalINLEXT-10-18297_2013 M. Sohal et al., "Engineering Database of Liquid Salt Thermophysical and Thermochemical Properties", INL/EXT-10-18297, June 2013. https://inldigitallibrary.inl.gov/sites/STI/STI/5698704.pdf +mat_data['Flibe' + li6enrichStr] = { + 'atom_frac' : {liXweightfraction:2,40000000:1,90000000:4}, + 'density' : 1.94, + 'citation' : 'SohalINLEXT-10-18297_2013' + } + +# reference: pnnl-15870rev1 at STP +mat_data['LiNat'] = { + 'nucvec' : {30000000:1.0}, + 'density' : 0.534, # at STP + 'citation' : 'pnnl-15870rev1' + } + +# reference: BohmFusSciTec_2019 rho=0.485 g/cm3 at T=500 C +mat_data['LiNatT500'] = { + 'nucvec' : {30000000:1.0}, + 'density' : 0.485, # at T=500 C + 'citation' : 'BohmFusSciTec_2019' + } + +# reference: pnnl-15870rev1 +mat_data[li6enrichStr] = { + 'atom_frac' : {liXweightfraction:1}, + 'density' : 0.534, # at STP + 'citation' : 'pnnl-15870rev1' + } + +# reference: BohmFusSciTec_2019 rho=0.485 g/cm3 at T=500 C +mat_data[li6enrichStr + 'T500'] = { + 'atom_frac' : {liXweightfraction:1}, + 'density' : 0.485, # at T=500 C + 'citation' : 'BohmFusSciTec_2019' + } + +# reference: pnnl-15870rev1 +mat_data['Mo'] = { + 'nucvec' : {420000000: 100.0}, + 'density' : 10.22, + 'citation' : 'pnnl-15870rev1' + } + +# reference: pnnl-15870rev1 +mat_data['Aluminum6061'] = { + 'nucvec' : {120000000:1.0, 130000000:97.2, 140000000:0.6, 220000000:0.088, 240000000:0.195, 250000000:0.088, 260000000:0.4090, 290000000:0.275, 300000000:0.146}, + 'density' : 2.70, + 'citation' : 'pnnl-15870rev1' + } + +# reference: pnnl-15870rev1 +mat_data['OilTexasCrude'] = { + 'nucvec' : {10000000:12.3246, 60000000:85.2204, 70000000:0.7014, 160000000:1.7535}, + 'density' : 0.875, + 'citation' : 'pnnl-15870rev1' + } + +# reference: pnnl-15870rev1 +mat_data['EthyleneGlycol'] = { + 'atom_frac' : {10000000:6, 60000000:2, 80000000:2}, + 'density' : 1.114, + 'citation' : 'pnnl-15870rev1' + } + +# reference: pnnl-15870rev1 +mat_data['AluminumOxide'] = { + 'atom_frac' : {80000000:3, 130000000:2}, + 'density' : 3.97, + 'citation' : 'pnnl-15870rev1' + } + +# fullreference: GrossbeckJNM_1998 M.L. Grossbeck et al.,"Analysis of V-Cr-Ti alloys in terms of activation of impurities", Journal of Nuclear Materials, vol. 258-263, page 1778-1783 1998. https://doi.org/10.1016/S0022-3115(98)00228-1 +# fullreference: ARIES_PropertiesArchive http://qedfusion.org/LIB/PROPS/ +# fullreference: MetalsHandbook_1979 Metals Handbook, Ninth Edition, Vol. 2: "Properties and SelectionNonferrous Alloys and Pure Metals," ASM, Metals Park OH (1979) +mat_data['V4Cr4Ti'] = { + 'nucvec' : {220000000: 4.0,230000000: 92.0, 240000000: 4.0}, + 'density' : 6.05, # room temperature + 'citation' : 'GrossbeckJNM_1998 and density ARIES_PropertiesArchive and MetalsHandbook_1979' + } + +mat_data['ZrH2'] = { + 'atom_frac' : {10000000: 2,400000000: 1}, + 'density' : 5.61, #this is at room temperature + 'citation' : 'pnnl-15870rev1' + } + +# +mat_data['Inconel718'] = { + 'nucvec' : { 50000000: 0.0050, + 60000000: 0.0730, + 130000000: 0.5000, + 140000000: 0.3180, + 150000000: 0.0140, + 160000000: 0.0140, + 220000000: 0.9000, + 240000000: 19.0000, + 250000000: 0.3180, + 260000000: 17.0000, + 280000000: 52.5000, + 270000000: 0.9100, + 290000000: 0.2730, + 410000000: 5.1250, + 420000000: 3.0500}, + 'density' : 8.19, # room temperature + 'citation' : 'pnnl-15870rev1' + } + +# reference: aries.ucsd.edu/PROPS/ITER/AM01/AM01-1100.html +# fullreference: CRChandbook64 Bulk density of WC: 64th CRC Handbook of Chemistry and Physics, B-152 +mat_data['WC'] = { + 'atom_frac' : {60000000:1,740000000:1}, + 'density' : 15.63, + 'citation' : 'CRChandbook64B152' + } + +# -------------------------------------------------------- +def main(): + # create material library object + mat_lib = MaterialLibrary() + print( "\n Creating Pure Fusion Materials...") + # + # get material definition + for mat_name, mat_input in mat_data.items(): + if 'nucvec' in mat_input: + mat_lib[mat_name] = make_mat(mat_input['nucvec'], mat_input['density'], mat_input['citation'], + mat_input.get('molecular_mass')) + if 'atom_frac' in mat_input: + mat_lib[mat_name] = make_mat_from_atom(mat_input['atom_frac'], mat_input['density'], mat_input['citation']) + + # remove lib + try: + os.remove("testing_PureFusionMaterials_libv1.json") + except: + pass + + # write fnsf1d material library + mat_lib.write_json("testing_PureFusionMaterials_libv1.json") + + print("All done!") + + +if __name__ == "__main__": + main() diff --git a/pureMaterials/test_mix.json b/pureMaterials/test_mix.json new file mode 100644 index 0000000..163af6f --- /dev/null +++ b/pureMaterials/test_mix.json @@ -0,0 +1,689 @@ +{ + "EUDEMOHCPBacb" : { + "atoms_per_molecule" : -1.0, + "comp" : { + "Be9" : 0.2801666706928209, + "C12" : 0.0004650587468011787, + "C13" : 5.450517686870329e-06, + "Cr50" : 0.001588858893081661, + "Cr52" : 0.03186307238417458, + "Cr53" : 0.003682587185068673, + "Cr54" : 0.0009339583917081565, + "Fe54" : 0.02152558756178269, + "Fe56" : 0.3504054559897939, + "Fe57" : 0.008237131205512558, + "Fe58" : 0.001115423756226122, + "He3" : 2.444156898225028e-10, + "He4" : 0.0002420642675009668, + "Li6" : 0.01749304984825642, + "Li7" : 0.01166203323217095, + "Mn55" : 0.001796489918954368, + "O16" : 0.08364783955365457, + "O17" : 3.386411723117147e-05, + "O18" : 0.0001934352020895472, + "Si28" : 0.02081099973674155, + "Si29" : 0.001094987440531202, + "Si30" : 0.0007475402016221223, + "Ta180" : 7.152185684423639e-08, + "Ta181" : 0.0005987584511279456, + "Ti46" : 0.01236895694586482, + "Ti47" : 0.01139707950678548, + "Ti48" : 0.1153251623941753, + "Ti49" : 0.008639722667981504, + "Ti50" : 0.008440898959022307, + "V50" : 1.992087624609406e-06, + "V51" : 0.0008107057328547480, + "W180" : 5.526486695215138e-06, + "W182" : 0.001234006975913856, + "W183" : 0.0006700335421667340, + "W184" : 0.001442496340952208, + "W186" : 0.001353029299152477 + }, + "density" : 2.138002534540, + "mass" : 1.0, + "metadata" : { + "constituent_citation" : "MergiaJNM_2008, HernandezFusEngDes_2018, HernandezFusEngDes_2018, HernandezFusEngDes_2018, WidodoJoPCS_2018, WidodoJoPCS_2018", + "mat_number" : 1, + "mixture_citation" : "ZhouEnergies_2023 and ???", + "name" : "EUDEMOHCPBacb" + } + }, + "EUDEMOHCPBacb_atom" : { + "atoms_per_molecule" : -1.0, + "comp" : { + "Be9" : 0.2801666706928209, + "C12" : 0.0004650587468011787, + "C13" : 5.450517686870329e-06, + "Cr50" : 0.001588858893081661, + "Cr52" : 0.03186307238417458, + "Cr53" : 0.003682587185068673, + "Cr54" : 0.0009339583917081565, + "Fe54" : 0.02152558756178269, + "Fe56" : 0.3504054559897939, + "Fe57" : 0.008237131205512558, + "Fe58" : 0.001115423756226122, + "He3" : 2.444156898225028e-10, + "He4" : 0.0002420642675009668, + "Li6" : 0.01749304984825642, + "Li7" : 0.01166203323217095, + "Mn55" : 0.001796489918954368, + "O16" : 0.08364783955365458, + "O17" : 3.386411723117147e-05, + "O18" : 0.0001934352020895473, + "Si28" : 0.02081099973674155, + "Si29" : 0.001094987440531202, + "Si30" : 0.0007475402016221223, + "Ta180" : 7.152185684423639e-08, + "Ta181" : 0.0005987584511279456, + "Ti46" : 0.01236895694586482, + "Ti47" : 0.01139707950678548, + "Ti48" : 0.1153251623941753, + "Ti49" : 0.008639722667981504, + "Ti50" : 0.008440898959022307, + "V50" : 1.992087624609406e-06, + "V51" : 0.0008107057328547480, + "W180" : 5.526486695215138e-06, + "W182" : 0.001234006975913856, + "W183" : 0.0006700335421667340, + "W184" : 0.001442496340952208, + "W186" : 0.001353029299152477 + }, + "density" : 2.138002534540, + "mass" : 1.0, + "metadata" : { + "constituent_citation" : "MergiaJNM_2008, HernandezFusEngDes_2018, HernandezFusEngDes_2018, HernandezFusEngDes_2018, WidodoJoPCS_2018, WidodoJoPCS_2018", + "mat_number" : 2, + "mixture_citation" : "ZhouEnergies_2023 and ???", + "name" : "EUDEMOHCPBacb_atom" + } + }, + "EUDEMOHCPBacb_atom_multi" : { + "atoms_per_molecule" : -1.0, + "comp" : { + "Be9" : 0.2801666706928209, + "C12" : 0.0004650587468011787, + "C13" : 5.450517686870329e-06, + "Cr50" : 0.001588858893081661, + "Cr52" : 0.03186307238417458, + "Cr53" : 0.003682587185068673, + "Cr54" : 0.0009339583917081565, + "Fe54" : 0.02152558756178269, + "Fe56" : 0.3504054559897939, + "Fe57" : 0.008237131205512558, + "Fe58" : 0.001115423756226122, + "He3" : 2.444156898225028e-10, + "He4" : 0.0002420642675009668, + "Li6" : 0.01749304984825643, + "Li7" : 0.01166203323217095, + "Mn55" : 0.001796489918954368, + "O16" : 0.08364783955365458, + "O17" : 3.386411723117147e-05, + "O18" : 0.0001934352020895473, + "Si28" : 0.02081099973674155, + "Si29" : 0.001094987440531202, + "Si30" : 0.0007475402016221223, + "Ta180" : 7.152185684423639e-08, + "Ta181" : 0.0005987584511279456, + "Ti46" : 0.01236895694586482, + "Ti47" : 0.01139707950678548, + "Ti48" : 0.1153251623941753, + "Ti49" : 0.008639722667981504, + "Ti50" : 0.008440898959022307, + "V50" : 1.992087624609406e-06, + "V51" : 0.0008107057328547480, + "W180" : 5.526486695215138e-06, + "W182" : 0.001234006975913856, + "W183" : 0.0006700335421667340, + "W184" : 0.001442496340952208, + "W186" : 0.001353029299152477 + }, + "density" : 2.138002534540, + "mass" : 1.0, + "metadata" : { + "constituent_citation" : "MergiaJNM_2008, HernandezFusEngDes_2018, HernandezFusEngDes_2018, HernandezFusEngDes_2018, WidodoJoPCS_2018, WidodoJoPCS_2018", + "mat_number" : 3, + "mixture_citation" : "ZhouEnergies_2023 and ???", + "name" : "EUDEMOHCPBacb_atom_multi" + } + }, + "EUDEMOHCPBacb_atom_multi_double" : { + "atoms_per_molecule" : -1.0, + "comp" : { + "Be9" : 0.2801666706928209, + "C12" : 0.0004650587468011787, + "C13" : 5.450517686870329e-06, + "Cr50" : 0.001588858893081661, + "Cr52" : 0.03186307238417458, + "Cr53" : 0.003682587185068673, + "Cr54" : 0.0009339583917081565, + "Fe54" : 0.02152558756178269, + "Fe56" : 0.3504054559897939, + "Fe57" : 0.008237131205512558, + "Fe58" : 0.001115423756226122, + "He3" : 2.444156898225028e-10, + "He4" : 0.0002420642675009668, + "Li6" : 0.01718391165507484, + "Li7" : 0.01145594110338323, + "Mn55" : 0.001796489918954368, + "O16" : 0.05118217852868394, + "O17" : 0.01706072617622797, + "O18" : 0.01706072617622798, + "Si28" : 0.02042204830594912, + "Si29" : 0.001074522449080433, + "Si30" : 0.0007335688963184918, + "Ta180" : 7.152185684423639e-08, + "Ta181" : 0.0005987584511279456, + "Ti46" : 0.01233015846170142, + "Ti47" : 0.01136132957163021, + "Ti48" : 0.1149634147135604, + "Ti49" : 0.008612621907215907, + "Ti50" : 0.008414421861072992, + "V50" : 1.992087624609406e-06, + "V51" : 0.0008107057328547480, + "W180" : 5.526486695215138e-06, + "W182" : 0.001234006975913856, + "W183" : 0.0006700335421667341, + "W184" : 0.001442496340952208, + "W186" : 0.001353029299152477 + }, + "density" : 2.138002534540, + "mass" : 1.0, + "metadata" : { + "constituent_citation" : "MergiaJNM_2008, HernandezFusEngDes_2018, HernandezFusEngDes_2018, HernandezFusEngDes_2018, WidodoJoPCS_2018, WidodoJoPCS_2018", + "mat_number" : 7, + "mixture_citation" : "ZhouEnergies_2023 and ???", + "name" : "EUDEMOHCPBacb_atom_multi_double" + } + }, + "EUDEMOHCPBacb_base_atom_multi_double" : { + "atoms_per_molecule" : -1.0, + "comp" : { + "Be9" : 0.2801666706928209, + "C12" : 0.0004650587468011787, + "C13" : 5.450517686870329e-06, + "Cr50" : 0.001588858893081661, + "Cr52" : 0.03186307238417458, + "Cr53" : 0.003682587185068673, + "Cr54" : 0.0009339583917081565, + "Fe54" : 0.02152558756178269, + "Fe56" : 0.3504054559897939, + "Fe57" : 0.008237131205512558, + "Fe58" : 0.001115423756226122, + "He3" : 2.444156898225028e-10, + "He4" : 0.0002420642675009668, + "Li6" : 0.01718391165507485, + "Li7" : 0.01145594110338323, + "Mn55" : 0.001796489918954368, + "O16" : 0.05118217852868395, + "O17" : 0.01706072617622798, + "O18" : 0.01706072617622798, + "Si28" : 0.02042204830594912, + "Si29" : 0.001074522449080433, + "Si30" : 0.0007335688963184920, + "Ta180" : 7.152185684423639e-08, + "Ta181" : 0.0005987584511279456, + "Ti46" : 0.01233015846170142, + "Ti47" : 0.01136132957163021, + "Ti48" : 0.1149634147135604, + "Ti49" : 0.008612621907215907, + "Ti50" : 0.008414421861072992, + "V50" : 1.992087624609406e-06, + "V51" : 0.0008107057328547480, + "W180" : 5.526486695215138e-06, + "W182" : 0.001234006975913856, + "W183" : 0.0006700335421667341, + "W184" : 0.001442496340952208, + "W186" : 0.001353029299152477 + }, + "density" : 2.138002534540, + "mass" : 1.0, + "metadata" : { + "constituent_citation" : "MergiaJNM_2008, HernandezFusEngDes_2018, HernandezFusEngDes_2018, HernandezFusEngDes_2018, WidodoJoPCS_2018, WidodoJoPCS_2018", + "mat_number" : 6, + "mixture_citation" : "ZhouEnergies_2023 and ???", + "name" : "EUDEMOHCPBacb_base_atom_multi_double" + } + }, + "EUDEMOHCPBacb_base_mass_multi_double" : { + "atoms_per_molecule" : -1.0, + "comp" : { + "Be9" : 0.2801666706928209, + "C12" : 0.0004650587468011787, + "C13" : 5.450517686870329e-06, + "Cr50" : 0.001588858893081661, + "Cr52" : 0.03186307238417458, + "Cr53" : 0.003682587185068673, + "Cr54" : 0.0009339583917081565, + "Fe54" : 0.02152558756178269, + "Fe56" : 0.3504054559897939, + "Fe57" : 0.008237131205512558, + "Fe58" : 0.001115423756226122, + "He3" : 2.444156898225028e-10, + "He4" : 0.0002420642675009668, + "Li6" : 0.03989377871263897, + "Li7" : 0.02659585247509265, + "Mn55" : 0.001796489918954368, + "O16" : 0.04719334910503693, + "O17" : 0.01573111636834564, + "O18" : 0.01573111636834564, + "Si28" : 0.009682206337612494, + "Si29" : 0.0005094370510994616, + "Si30" : 0.0003477890812226348, + "Ta180" : 7.152185684423639e-08, + "Ta181" : 0.0005987584511279456, + "Ti46" : 0.01078486691720955, + "Ti47" : 0.009937457642022989, + "Ti48" : 0.1005554901735328, + "Ti49" : 0.007533234983644312, + "Ti50" : 0.007359874590322881, + "V50" : 1.992087624609406e-06, + "V51" : 0.0008107057328547480, + "W180" : 5.526486695215138e-06, + "W182" : 0.001234006975913856, + "W183" : 0.0006700335421667341, + "W184" : 0.001442496340952208, + "W186" : 0.001353029299152477 + }, + "density" : 2.138002534540, + "mass" : 1.0, + "metadata" : { + "constituent_citation" : "MergiaJNM_2008, HernandezFusEngDes_2018, HernandezFusEngDes_2018, HernandezFusEngDes_2018, WidodoJoPCS_2018, WidodoJoPCS_2018", + "mat_number" : 8, + "mixture_citation" : "ZhouEnergies_2023 and ???", + "name" : "EUDEMOHCPBacb_base_mass_multi_double" + } + }, + "EUDEMOHCPBacb_base_mass_single_double" : { + "atoms_per_molecule" : -1.0, + "comp" : { + "Be9" : 0.2692076168318303, + "C12" : 0.0004468674186103002, + "C13" : 5.237314179283284e-06, + "Cr50" : 0.001526708780280102, + "Cr52" : 0.03061671026133068, + "Cr53" : 0.003538538390081170, + "Cr54" : 0.0008974254940107142, + "Fe54" : 0.02068358850138164, + "Fe56" : 0.3366989281723310, + "Fe57" : 0.007914925982749879, + "Fe58" : 0.001071792624114361, + "He3" : 2.348550782672018e-10, + "He4" : 0.0002325956346375207, + "Li6" : 0.04876427100622593, + "Li7" : 0.03250951400415063, + "Mn55" : 0.001726218070651136, + "O16" : 0.07877888180406387, + "O17" : 0.007037413219112162, + "O18" : 0.007147554954446469, + "Si28" : 0.01329621674796786, + "Si29" : 0.0006995911070961843, + "Si30" : 0.0004776059139071226, + "Ta180" : 6.872419401212373e-08, + "Ta181" : 0.0005753372993563670, + "Ti46" : 0.01036300396992521, + "Ti47" : 0.009548742120398192, + "Ti48" : 0.09662214210573818, + "Ti49" : 0.007238563502096910, + "Ti50" : 0.007071984307563593, + "V50" : 1.914164738493364e-06, + "V51" : 0.0007789940100798780, + "W180" : 5.310311569154854e-06, + "W182" : 0.001185737319568096, + "W183" : 0.0006438243801021769, + "W184" : 0.001386071374143398, + "W186" : 0.001300103942513007 + }, + "density" : 2.225037534539999, + "mass" : 1.0, + "metadata" : { + "constituent_citation" : "MergiaJNM_2008, HernandezFusEngDes_2018, HernandezFusEngDes_2018, HernandezFusEngDes_2018, WidodoJoPCS_2018, WidodoJoPCS_2018", + "mat_number" : 10, + "mixture_citation" : "ZhouEnergies_2023 and ???", + "name" : "EUDEMOHCPBacb_base_mass_single_double" + } + }, + "EUDEMOHCPBacb_base_mass_test" : { + "atoms_per_molecule" : -1.0, + "comp" : { + "Be9" : 0.2692076168318303, + "C12" : 0.0004468674186103002, + "C13" : 5.237314179283284e-06, + "Cr50" : 0.001526708780280102, + "Cr52" : 0.03061671026133068, + "Cr53" : 0.003538538390081170, + "Cr54" : 0.0008974254940107142, + "Fe54" : 0.02068358850138164, + "Fe56" : 0.3366989281723310, + "Fe57" : 0.007914925982749879, + "Fe58" : 0.001071792624114361, + "He3" : 2.348550782672018e-10, + "He4" : 0.0002325956346375207, + "Li6" : 0.04876427100622593, + "Li7" : 0.03250951400415063, + "Mn55" : 0.001726218070651136, + "O16" : 0.09271192050119743, + "O17" : 3.753363340084532e-05, + "O18" : 0.0002143958430242045, + "Si28" : 0.01329621674796786, + "Si29" : 0.0006995911070961843, + "Si30" : 0.0004776059139071226, + "Ta180" : 6.872419401212373e-08, + "Ta181" : 0.0005753372993563670, + "Ti46" : 0.01036300396992521, + "Ti47" : 0.009548742120398192, + "Ti48" : 0.09662214210573818, + "Ti49" : 0.007238563502096910, + "Ti50" : 0.007071984307563593, + "V50" : 1.914164738493364e-06, + "V51" : 0.0007789940100798780, + "W180" : 5.310311569154854e-06, + "W182" : 0.001185737319568096, + "W183" : 0.0006438243801021769, + "W184" : 0.001386071374143398, + "W186" : 0.001300103942513007 + }, + "density" : 2.225037534539999, + "mass" : 1.0, + "metadata" : { + "constituent_citation" : "MergiaJNM_2008, HernandezFusEngDes_2018, HernandezFusEngDes_2018, HernandezFusEngDes_2018, WidodoJoPCS_2018, WidodoJoPCS_2018", + "mat_number" : 4, + "mixture_citation" : "ZhouEnergies_2023 and ???", + "name" : "EUDEMOHCPBacb_base_mass_test" + } + }, + "EUDEMOHCPBacb_mass_multi_double" : { + "atoms_per_molecule" : -1.0, + "comp" : { + "Be9" : 0.2801666706928209, + "C12" : 0.0004650587468011787, + "C13" : 5.450517686870329e-06, + "Cr50" : 0.001588858893081661, + "Cr52" : 0.03186307238417458, + "Cr53" : 0.003682587185068673, + "Cr54" : 0.0009339583917081565, + "Fe54" : 0.02152558756178269, + "Fe56" : 0.3504054559897939, + "Fe57" : 0.008237131205512558, + "Fe58" : 0.001115423756226122, + "He3" : 2.444156898225028e-10, + "He4" : 0.0002420642675009668, + "Li6" : 0.03989377871263897, + "Li7" : 0.02659585247509265, + "Mn55" : 0.001796489918954368, + "O16" : 0.04719334910503693, + "O17" : 0.01573111636834565, + "O18" : 0.01573111636834565, + "Si28" : 0.009682206337612496, + "Si29" : 0.0005094370510994614, + "Si30" : 0.0003477890812226346, + "Ta180" : 7.152185684423639e-08, + "Ta181" : 0.0005987584511279456, + "Ti46" : 0.01078486691720955, + "Ti47" : 0.009937457642022989, + "Ti48" : 0.1005554901735328, + "Ti49" : 0.007533234983644312, + "Ti50" : 0.007359874590322881, + "V50" : 1.992087624609406e-06, + "V51" : 0.0008107057328547480, + "W180" : 5.526486695215138e-06, + "W182" : 0.001234006975913856, + "W183" : 0.0006700335421667341, + "W184" : 0.001442496340952208, + "W186" : 0.001353029299152477 + }, + "density" : 2.138002534540, + "mass" : 1.0, + "metadata" : { + "constituent_citation" : "MergiaJNM_2008, HernandezFusEngDes_2018, HernandezFusEngDes_2018, HernandezFusEngDes_2018, WidodoJoPCS_2018, WidodoJoPCS_2018", + "mat_number" : 9, + "mixture_citation" : "ZhouEnergies_2023 and ???", + "name" : "EUDEMOHCPBacb_mass_multi_double" + } + }, + "EUDEMOHCPBacb_mass_single_double" : { + "atoms_per_molecule" : -1.0, + "comp" : { + "Be9" : 0.2692076168318303, + "C12" : 0.0004468674186103002, + "C13" : 5.237314179283284e-06, + "Cr50" : 0.001526708780280102, + "Cr52" : 0.03061671026133068, + "Cr53" : 0.003538538390081170, + "Cr54" : 0.0008974254940107142, + "Fe54" : 0.02068358850138164, + "Fe56" : 0.3366989281723310, + "Fe57" : 0.007914925982749879, + "Fe58" : 0.001071792624114361, + "He3" : 2.348550782672018e-10, + "He4" : 0.0002325956346375207, + "Li6" : 0.04876427100622593, + "Li7" : 0.03250951400415063, + "Mn55" : 0.001726218070651136, + "O16" : 0.07877888180406387, + "O17" : 0.007037413219112163, + "O18" : 0.007147554954446469, + "Si28" : 0.01329621674796786, + "Si29" : 0.0006995911070961843, + "Si30" : 0.0004776059139071226, + "Ta180" : 6.872419401212373e-08, + "Ta181" : 0.0005753372993563670, + "Ti46" : 0.01036300396992521, + "Ti47" : 0.009548742120398192, + "Ti48" : 0.09662214210573818, + "Ti49" : 0.007238563502096910, + "Ti50" : 0.007071984307563593, + "V50" : 1.914164738493364e-06, + "V51" : 0.0007789940100798780, + "W180" : 5.310311569154854e-06, + "W182" : 0.001185737319568096, + "W183" : 0.0006438243801021769, + "W184" : 0.001386071374143398, + "W186" : 0.001300103942513007 + }, + "density" : 2.225037534539999, + "mass" : 1.0, + "metadata" : { + "constituent_citation" : "MergiaJNM_2008, HernandezFusEngDes_2018, HernandezFusEngDes_2018, HernandezFusEngDes_2018, WidodoJoPCS_2018, WidodoJoPCS_2018", + "mat_number" : 11, + "mixture_citation" : "ZhouEnergies_2023 and ???", + "name" : "EUDEMOHCPBacb_mass_single_double" + } + }, + "EUDEMOHCPBacb_mass_single_double_letter" : { + "atoms_per_molecule" : -1.0, + "comp" : { + "Be9" : 0.2692076168318303, + "C12" : 0.0004468674186103002, + "C13" : 5.237314179283284e-06, + "Cr50" : 0.001526708780280102, + "Cr52" : 0.03061671026133068, + "Cr53" : 0.003538538390081170, + "Cr54" : 0.0008974254940107142, + "Fe54" : 0.02068358850138164, + "Fe56" : 0.3366989281723310, + "Fe57" : 0.007914925982749879, + "Fe58" : 0.001071792624114361, + "He3" : 2.348550782672018e-10, + "He4" : 0.0002325956346375207, + "Li6" : 0.04876427100622593, + "Li7" : 0.03250951400415063, + "Mn55" : 0.001726218070651136, + "O16" : 0.07877888180406387, + "O17" : 0.007037413219112163, + "O18" : 0.007147554954446469, + "Si28" : 0.01329621674796786, + "Si29" : 0.0006995911070961843, + "Si30" : 0.0004776059139071226, + "Ta180" : 6.872419401212373e-08, + "Ta181" : 0.0005753372993563670, + "Ti46" : 0.01036300396992521, + "Ti47" : 0.009548742120398192, + "Ti48" : 0.09662214210573818, + "Ti49" : 0.007238563502096910, + "Ti50" : 0.007071984307563593, + "V50" : 1.914164738493364e-06, + "V51" : 0.0007789940100798780, + "W180" : 5.310311569154854e-06, + "W182" : 0.001185737319568096, + "W183" : 0.0006438243801021769, + "W184" : 0.001386071374143398, + "W186" : 0.001300103942513007 + }, + "density" : 2.225037534539999, + "mass" : 1.0, + "metadata" : { + "constituent_citation" : "MergiaJNM_2008, HernandezFusEngDes_2018, HernandezFusEngDes_2018, HernandezFusEngDes_2018, WidodoJoPCS_2018, WidodoJoPCS_2018", + "mat_number" : 12, + "mixture_citation" : "ZhouEnergies_2023 and ???", + "name" : "EUDEMOHCPBacb_mass_single_double_letter" + } + }, + "EUDEMOHCPBacb_mass_single_double_letter_number" : { + "atoms_per_molecule" : -1.0, + "comp" : { + "Be9" : 0.2692076168318303, + "C12" : 0.0004468674186103002, + "C13" : 5.237314179283284e-06, + "Cr50" : 0.001526708780280102, + "Cr52" : 0.03061671026133068, + "Cr53" : 0.003538538390081170, + "Cr54" : 0.0008974254940107142, + "Fe54" : 0.02068358850138164, + "Fe56" : 0.3366989281723310, + "Fe57" : 0.007914925982749879, + "Fe58" : 0.001071792624114361, + "He3" : 2.348550782672018e-10, + "He4" : 0.0002325956346375207, + "Li6" : 0.04876427100622593, + "Li7" : 0.03250951400415063, + "Mn55" : 0.001726218070651136, + "O16" : 0.07877888180406387, + "O17" : 0.007037413219112163, + "O18" : 0.007147554954446469, + "Si28" : 0.01329621674796786, + "Si29" : 0.0006995911070961843, + "Si30" : 0.0004776059139071226, + "Ta180" : 6.872419401212373e-08, + "Ta181" : 0.0005753372993563670, + "Ti46" : 0.01036300396992521, + "Ti47" : 0.009548742120398192, + "Ti48" : 0.09662214210573818, + "Ti49" : 0.007238563502096910, + "Ti50" : 0.007071984307563593, + "V50" : 1.914164738493364e-06, + "V51" : 0.0007789940100798780, + "W180" : 5.310311569154854e-06, + "W182" : 0.001185737319568096, + "W183" : 0.0006438243801021769, + "W184" : 0.001386071374143398, + "W186" : 0.001300103942513007 + }, + "density" : 2.225037534539999, + "mass" : 1.0, + "metadata" : { + "constituent_citation" : "MergiaJNM_2008, HernandezFusEngDes_2018, HernandezFusEngDes_2018, HernandezFusEngDes_2018, WidodoJoPCS_2018, WidodoJoPCS_2018", + "mat_number" : 14, + "mixture_citation" : "ZhouEnergies_2023 and ???", + "name" : "EUDEMOHCPBacb_mass_single_double_letter_number" + } + }, + "EUDEMOHCPBacb_mass_single_double_number_letter" : { + "atoms_per_molecule" : -1.0, + "comp" : { + "Be9" : 0.2692076168318303, + "C12" : 0.0004468674186103002, + "C13" : 5.237314179283284e-06, + "Cr50" : 0.001526708780280102, + "Cr52" : 0.03061671026133068, + "Cr53" : 0.003538538390081170, + "Cr54" : 0.0008974254940107142, + "Fe54" : 0.02068358850138164, + "Fe56" : 0.3366989281723310, + "Fe57" : 0.007914925982749879, + "Fe58" : 0.001071792624114361, + "He3" : 2.348550782672018e-10, + "He4" : 0.0002325956346375207, + "Li6" : 0.04876427100622593, + "Li7" : 0.03250951400415063, + "Mn55" : 0.001726218070651136, + "O16" : 0.07877888180406387, + "O17" : 0.007037413219112163, + "O18" : 0.007147554954446469, + "Si28" : 0.01329621674796786, + "Si29" : 0.0006995911070961843, + "Si30" : 0.0004776059139071226, + "Ta180" : 6.872419401212373e-08, + "Ta181" : 0.0005753372993563670, + "Ti46" : 0.01036300396992521, + "Ti47" : 0.009548742120398192, + "Ti48" : 0.09662214210573818, + "Ti49" : 0.007238563502096910, + "Ti50" : 0.007071984307563593, + "V50" : 1.914164738493364e-06, + "V51" : 0.0007789940100798780, + "W180" : 5.310311569154854e-06, + "W182" : 0.001185737319568096, + "W183" : 0.0006438243801021769, + "W184" : 0.001386071374143398, + "W186" : 0.001300103942513007 + }, + "density" : 2.225037534539999, + "mass" : 1.0, + "metadata" : { + "constituent_citation" : "MergiaJNM_2008, HernandezFusEngDes_2018, HernandezFusEngDes_2018, HernandezFusEngDes_2018, WidodoJoPCS_2018, WidodoJoPCS_2018", + "mat_number" : 13, + "mixture_citation" : "ZhouEnergies_2023 and ???", + "name" : "EUDEMOHCPBacb_mass_single_double_number_letter" + } + }, + "EUDEMOHCPBacb_mass_test" : { + "atoms_per_molecule" : -1.0, + "comp" : { + "Be9" : 0.2692076168318303, + "C12" : 0.0004468674186103002, + "C13" : 5.237314179283284e-06, + "Cr50" : 0.001526708780280102, + "Cr52" : 0.03061671026133068, + "Cr53" : 0.003538538390081170, + "Cr54" : 0.0008974254940107142, + "Fe54" : 0.02068358850138164, + "Fe56" : 0.3366989281723310, + "Fe57" : 0.007914925982749879, + "Fe58" : 0.001071792624114361, + "He3" : 2.348550782672018e-10, + "He4" : 0.0002325956346375207, + "Li6" : 0.04876427100622593, + "Li7" : 0.03250951400415063, + "Mn55" : 0.001726218070651136, + "O16" : 0.09271192050119743, + "O17" : 3.753363340084532e-05, + "O18" : 0.0002143958430242045, + "Si28" : 0.01329621674796786, + "Si29" : 0.0006995911070961843, + "Si30" : 0.0004776059139071226, + "Ta180" : 6.872419401212373e-08, + "Ta181" : 0.0005753372993563670, + "Ti46" : 0.01036300396992521, + "Ti47" : 0.009548742120398192, + "Ti48" : 0.09662214210573818, + "Ti49" : 0.007238563502096909, + "Ti50" : 0.007071984307563593, + "V50" : 1.914164738493364e-06, + "V51" : 0.0007789940100798780, + "W180" : 5.310311569154854e-06, + "W182" : 0.001185737319568096, + "W183" : 0.0006438243801021769, + "W184" : 0.001386071374143398, + "W186" : 0.001300103942513007 + }, + "density" : 2.225037534539999, + "mass" : 1.0, + "metadata" : { + "constituent_citation" : "MergiaJNM_2008, HernandezFusEngDes_2018, HernandezFusEngDes_2018, HernandezFusEngDes_2018, WidodoJoPCS_2018, WidodoJoPCS_2018", + "mat_number" : 5, + "mixture_citation" : "ZhouEnergies_2023 and ???", + "name" : "EUDEMOHCPBacb_mass_test" + } + } +} + diff --git a/pureMaterials/test_mixPureFusionMaterials.py b/pureMaterials/test_mixPureFusionMaterials.py new file mode 100644 index 0000000..a140a54 --- /dev/null +++ b/pureMaterials/test_mixPureFusionMaterials.py @@ -0,0 +1,385 @@ +#! /usr/bin/python +# +# -updated for python3 (print) and updated for changes in python modules +# +# +# mixes pure fusion materials based on FESS-FNSF, ARIES, EUDEMO and other +# designs +# -can be used for mixing homogenized regions +# +# +# +import os +from pyne import material +from pyne.material import Material, MultiMaterial +from pyne.material_library import MaterialLibrary +from createPurematlib_test import ( + make_mat, + make_mat_from_atom, +) +from pyne import nucname + + +def get_consituent_citations(materials): + citation_list = [] + for mat in materials: + citation_list.append(mat.metadata["citation"]) + + return ", ".join(citation_list) + + +# Mix Materials by Volume +def mix_by_volume(material_library, vol_fracs, citation, mass_enrichment=None): + mix_dict = {} + + for name, volume_fraction in vol_fracs.items(): + material = material_library[name] + + if mass_enrichment and name in mass_enrichment: + material = material.collapse_elements({69}) # Collapse material elements + nucvec = dict(material.to_atom_frac()) # Default to atom fraction + + # Check if enrichment type is specified and apply accordingly + enrichment_info = mass_enrichment[name] + if enrichment_info["type"] == "mass": + nucvec = dict(material) + # Apply enrichment + enriched_material = make_mat( + nucvec=nucvec, + density=material.density, + citation=material.metadata.get("citation", ""), + mass_enrichment=enrichment_info["data"], # Pass enrichment data + ) + else: + enriched_material = make_mat_from_atom( + atom_frac=nucvec, + density=material.density, + citation=material.metadata.get("citation", ""), + mass_enrichment=enrichment_info["data"], # Pass enrichment data + ) + mix_dict[enriched_material.expand_elements()] = volume_fraction + else: + mix_dict[material.expand_elements()] = volume_fraction + + mix = MultiMaterial(mix_dict) + mat = mix.mix_by_volume() + mat.metadata["mixture_citation"] = citation + mat.metadata["constituent_citation"] = get_consituent_citations( + list(mix_dict.keys()) + ) + return mat.expand_elements() + + +mat_data = {} + + +# Test 1 testing cases where materials have atom_frac +mat_data["EUDEMOHCPBacb"] = { + "vol_fracs": { + "EUROFER97": 0.118, + "Be12Ti": 0.379, + "Li4SiO4Li60.0": 0.0845, + "Li2TiO3Li60.0": 0.0455, + "HeT410P80": 0.087, + "HeT410P1": 0.286, + }, + "mixture_citation": "ZhouEnergies_2023 and ???", +} + +mat_data["EUDEMOHCPBacb_atom"] = { + "vol_fracs": { + "EUROFER97": 0.118, + "Be12Ti": 0.379, + "Li4SiO4Li60.0": 0.0845, + "Li2TiO3nat": 0.0455, + "HeT410P80": 0.087, + "HeT410P1": 0.286, + }, + "mixture_citation": "ZhouEnergies_2023 and ???", + "mass_enrichment": { + "Li2TiO3nat": { + "type": "atom", + "data": { + 30000000: {30060000: 0.6, 30070000: 0.4}, + }, + }, + }, +} + +mat_data["EUDEMOHCPBacb_atom_multi"] = { + "vol_fracs": { + "EUROFER97": 0.118, + "Be12Ti": 0.379, + "Li4SiO4nat": 0.0845, + "Li2TiO3nat": 0.0455, + "HeT410P80": 0.087, + "HeT410P1": 0.286, + }, + "mixture_citation": "ZhouEnergies_2023 and ???", + "mass_enrichment": { + "Li2TiO3nat": { + "type": "atom", + "data": { + 30000000: {30060000: 0.6, 30070000: 0.4}, + }, + }, + "Li4SiO4nat": { + "type": "atom", + "data": { + 30000000: {30060000: 0.6, 30070000: 0.4}, + }, + }, + }, +} + +# Test 2 Testing Enrichment of material made with nucvec +mat_data["EUDEMOHCPBacb_base_mass_test"] = { + "vol_fracs": { + "EUROFER97": 0.118, + "Be12Ti": 0.379, + "Li4SiO4mass60": 0.0845, + "Li2TiO3mass60": 0.0455, + "HeT410P80": 0.087, + "HeT410P1": 0.286, + }, + "mixture_citation": "ZhouEnergies_2023 and ???", +} + +mat_data["EUDEMOHCPBacb_mass_test"] = { + "vol_fracs": { + "EUROFER97": 0.118, + "Be12Ti": 0.379, + "Li4SiO4mass60": 0.0845, + "Li2TiO3mass": 0.0455, + "HeT410P80": 0.087, + "HeT410P1": 0.286, + }, + "mixture_citation": "ZhouEnergies_2023 and ???", + "mass_enrichment": { + "Li2TiO3mass": { + "type": "mass", + "data": { + 30000000: {30060000: 0.6, 30070000: 0.4}, + }, + }, + }, +} + +# Test 3 double atom frac enrichment (oxygen and li enriched ) + +mat_data["EUDEMOHCPBacb_base_atom_multi_double"] = { + "vol_fracs": { + "EUROFER97": 0.118, + "Be12Ti": 0.379, + "Li4SiO4_atom_oxygen": 0.0845, + "Li2TiO3_atom_oxygen": 0.0455, + "HeT410P80": 0.087, + "HeT410P1": 0.286, + }, + "mixture_citation": "ZhouEnergies_2023 and ???", +} + + +mat_data["EUDEMOHCPBacb_atom_multi_double"] = { + "vol_fracs": { + "EUROFER97": 0.118, + "Be12Ti": 0.379, + "Li4SiO4nat": 0.0845, + "Li2TiO3nat": 0.0455, + "HeT410P80": 0.087, + "HeT410P1": 0.286, + }, + "mixture_citation": "ZhouEnergies_2023 and ???", + "mass_enrichment": { + "Li2TiO3nat": { + "type": "atom", + "data": { + 30000000: {30060000: 0.6, 30070000: 0.4}, + 80000000: {80160000: 0.6, 80170000: 0.2, 80180000: 0.2}, + }, + }, + "Li4SiO4nat": { + "type": "atom", + "data": { + 30000000: {30060000: 0.6, 30070000: 0.4}, + 80000000: {80160000: 0.6, 80170000: 0.2, 80180000: 0.2}, + }, + }, + }, +} + +# Test 4 Multiple material double nucvec enrichment (oxygen and li enriched ) + +mat_data["EUDEMOHCPBacb_base_mass_multi_double"] = { + "vol_fracs": { + "EUROFER97": 0.118, + "Be12Ti": 0.379, + "Li4SiO4_mass_oxygen": 0.0845, + "Li2TiO3_mass_oxygen": 0.0455, + "HeT410P80": 0.087, + "HeT410P1": 0.286, + }, + "mixture_citation": "ZhouEnergies_2023 and ???", +} + + +mat_data["EUDEMOHCPBacb_mass_multi_double"] = { + "vol_fracs": { + "EUROFER97": 0.118, + "Be12Ti": 0.379, + "Li4SiO4mass": 0.0845, + "Li2TiO3mass": 0.0455, + "HeT410P80": 0.087, + "HeT410P1": 0.286, + }, + "mixture_citation": "ZhouEnergies_2023 and ???", + "mass_enrichment": { + "Li2TiO3mass": { + "type": "mass", + "data": { + 30000000: {30060000: 0.6, 30070000: 0.4}, + 80000000: {80160000: 0.6, 80170000: 0.2, 80180000: 0.2}, + }, + }, + "Li4SiO4mass": { + "type": "mass", + "data": { + 30000000: {30060000: 0.6, 30070000: 0.4}, + 80000000: {80160000: 0.6, 80170000: 0.2, 80180000: 0.2}, + }, + }, + }, +} + +# Test 5 Single material multiple nucvec enrichment (oxygen and li enriched ) + +mat_data["EUDEMOHCPBacb_base_mass_single_double"] = { + "vol_fracs": { + "EUROFER97": 0.118, + "Be12Ti": 0.379, + "Li4SiO4mass60": 0.0845, + "Li2TiO3_mass_oxygen": 0.0455, + "HeT410P80": 0.087, + "HeT410P1": 0.286, + }, + "mixture_citation": "ZhouEnergies_2023 and ???", +} + + +mat_data["EUDEMOHCPBacb_mass_single_double"] = { + "vol_fracs": { + "EUROFER97": 0.118, + "Be12Ti": 0.379, + "Li4SiO4mass60": 0.0845, + "Li2TiO3mass": 0.0455, + "HeT410P80": 0.087, + "HeT410P1": 0.286, + }, + "mixture_citation": "ZhouEnergies_2023 and ???", + "mass_enrichment": { + "Li2TiO3mass": { + "type": "mass", + "data": { + 30000000: {30060000: 0.6, 30070000: 0.4}, + 80000000: {80160000: 0.6, 80170000: 0.2, 80180000: 0.2}, + }, + }, + }, +} + + +# Test 6 Single material multiple nucvec enrichment (oxygen and li enriched ) but letter + +mat_data["EUDEMOHCPBacb_mass_single_double_letter"] = { + "vol_fracs": { + "EUROFER97": 0.118, + "Be12Ti": 0.379, + "Li4SiO4mass60": 0.0845, + "Li2TiO3mass": 0.0455, + "HeT410P80": 0.087, + "HeT410P1": 0.286, + }, + "mixture_citation": "ZhouEnergies_2023 and ???", + "mass_enrichment": { + "Li2TiO3mass": { + "type": "mass", + "data": { + "Li": {"Li6": 0.6, "Li7": 0.4}, + "O": {"O16": 0.6, "O17": 0.2, "O18": 0.2}, + }, + }, + }, +} + + +mat_data["EUDEMOHCPBacb_mass_single_double_number_letter"] = { + "vol_fracs": { + "EUROFER97": 0.118, + "Be12Ti": 0.379, + "Li4SiO4mass60": 0.0845, + "Li2TiO3mass": 0.0455, + "HeT410P80": 0.087, + "HeT410P1": 0.286, + }, + "mixture_citation": "ZhouEnergies_2023 and ???", + "mass_enrichment": { + "Li2TiO3mass": { + "type": "mass", + "data": { + 30000000: {"Li6": 0.6, "Li7": 0.4}, + 80000000: {"O16": 0.6, "O17": 0.2, "O18": 0.2}, + }, + }, + }, +} + +mat_data["EUDEMOHCPBacb_mass_single_double_letter_number"] = { + "vol_fracs": { + "EUROFER97": 0.118, + "Be12Ti": 0.379, + "Li4SiO4mass60": 0.0845, + "Li2TiO3mass": 0.0455, + "HeT410P80": 0.087, + "HeT410P1": 0.286, + }, + "mixture_citation": "ZhouEnergies_2023 and ???", + "mass_enrichment": { + "Li2TiO3mass": { + "type": "mass", + "data": { + "Li": {30060000: 0.6, 30070000: 0.4}, + "O": {80160000: 0.6, 80170000: 0.2, 80180000: 0.2}, + }, + }, + }, +} + + +######################################################################## +def main(): + # remove old mixmat_lib + try: + os.remove("test_mix.json") + except: + pass + + # Load material library + mat_lib = MaterialLibrary() + mat_lib.from_json("testing_PureFusionMaterials_libv1.json") + + # create material library object + mixmat_lib = MaterialLibrary() + for mat_name, mat_input in mat_data.items(): + mixmat_lib[mat_name] = mix_by_volume( + mat_lib, + mat_input["vol_fracs"], + mat_input["mixture_citation"], + mat_input.get("mass_enrichment"), + ) + + # write fnsf material library + mixmat_lib.write_json("test_mix.json") + + +if __name__ == "__main__": + main() diff --git a/pureMaterials/testing_PureFusionMaterials_libv1.json b/pureMaterials/testing_PureFusionMaterials_libv1.json new file mode 100644 index 0000000..23b604a --- /dev/null +++ b/pureMaterials/testing_PureFusionMaterials_libv1.json @@ -0,0 +1,1421 @@ +{ + "AirSTP" : { + "atoms_per_molecule" : -1.0, + "comp" : { + "Ar36" : 3.852734503729190e-05, + "Ar38" : 7.667262798148067e-06, + "Ar40" : 0.01278080539216456, + "C12" : 0.0001225635475341653, + "C13" : 1.436452465834682e-06, + "N14" : 0.7523238430802965, + "N15" : 0.002944156919703498, + "O16" : 0.2311528798652452, + "O17" : 9.358027970415838e-05, + "O18" : 0.0005345398550506979 + }, + "density" : 0.0012050, + "mass" : 100.0, + "metadata" : { + "citation" : "pnnl-15870rev1", + "mat_number" : 25, + "name" : "AirSTP" + } + }, + "Aluminum6061" : { + "atoms_per_molecule" : -1.0, + "comp" : { + "Al27" : 0.9719902800971990, + "Cr50" : 8.138607359969574e-05, + "Cr52" : 0.001632121244663344, + "Cr53" : 0.0001886330579677798, + "Cr54" : 4.784012396417810e-05, + "Cu63" : 0.001883159037556751, + "Cu65" : 0.0008668134627182462, + "Fe54" : 0.0002309010224495383, + "Fe56" : 0.003758734939416421, + "Fe57" : 8.835819286906067e-05, + "Fe58" : 1.196494567397473e-05, + "Mg24" : 0.007794920692834717, + "Mg25" : 0.001027999754941085, + "Mg26" : 0.001176979553224186, + "Mn55" : 0.0008799912000879989, + "Si28" : 0.005511934087990272, + "Si29" : 0.0002900148323354959, + "Si30" : 0.0001979910802742261, + "Ti46" : 6.969614129875859e-05, + "Ti47" : 6.421984223687247e-05, + "Ti48" : 0.0006498299613059842, + "Ti49" : 4.868278986540076e-05, + "Ti50" : 4.756246538098284e-05, + "Zn64" : 0.0007019681547876869, + "Zn66" : 0.0004082490151892050, + "Zn67" : 6.038121929419132e-05, + "Zn68" : 0.0002798616240692032, + "Zn70" : 9.525386805711897e-06 + }, + "density" : 2.70, + "mass" : 100.0010, + "metadata" : { + "citation" : "pnnl-15870rev1", + "mat_number" : 54, + "name" : "Aluminum6061" + } + }, + "AluminumOxide" : { + "atoms_per_molecule" : 5.0, + "comp" : { + "Al27" : 0.5292506202598763, + "O16" : 0.4694736618692104, + "O17" : 0.0001900624236958156, + "O18" : 0.001085655447217380 + }, + "density" : 3.970, + "mass" : 101.9612915890446, + "metadata" : { + "citation" : "pnnl-15870rev1", + "mat_number" : 57, + "name" : "AluminumOxide" + } + }, + "BMF82H" : { + "atoms_per_molecule" : -1.0, + "comp" : { + "B10" : 0.005529283040019153, + "B11" : 0.02447071695998084, + "C12" : 0.0009884157059206879, + "C13" : 1.158429407931195e-05, + "Cr50" : 0.003130264902324298, + "Cr52" : 0.06277452176445351, + "Cr53" : 0.007255190165321519, + "Cr54" : 0.001840023167900682, + "Fe54" : 0.04921797661775582, + "Fe56" : 0.8011975278323811, + "Fe57" : 0.01883409360635025, + "Fe58" : 0.002550401943512851, + "Ta180" : 2.388720006373263e-08, + "Ta181" : 0.0001999761127999363, + "V50" : 4.902406711105496e-06, + "V51" : 0.001995097593288895, + "W180" : 2.349151063466683e-05, + "W182" : 0.005245409895410040, + "W183" : 0.002848120505749374, + "W184" : 0.006131638417457124, + "W186" : 0.005751339670748796 + }, + "density" : 7.890, + "mass" : 100.0, + "metadata" : { + "citation" : "KluehJNM_2000", + "mat_number" : 8, + "name" : "BMF82H" + } + }, + "Be" : { + "atoms_per_molecule" : -1.0, + "comp" : { + "Be9" : 1.0 + }, + "density" : 1.850, + "mass" : 1.0, + "metadata" : { + "citation" : "HernandezFusEngDes_2018", + "mat_number" : 36, + "name" : "Be" + } + }, + "Be12Ti" : { + "atoms_per_molecule" : 13.0, + "comp" : { + "Be9" : 0.6931873490196786, + "Ti46" : 0.02429985421767038, + "Ti47" : 0.02239051940549237, + "Ti48" : 0.2265659623582499, + "Ti49" : 0.01697346043259057, + "Ti50" : 0.01658285456631821 + }, + "density" : 2.280, + "mass" : 156.0129407222201, + "metadata" : { + "citation" : "HernandezFusEngDes_2018", + "mat_number" : 37, + "name" : "Be12Ti" + } + }, + "Be12V" : { + "atoms_per_molecule" : 13.0, + "comp" : { + "Be9" : 0.6797899702966610, + "V50" : 0.0007848998992904697, + "V51" : 0.3194251298040485 + }, + "density" : 2.390, + "mass" : 159.0876616564450, + "metadata" : { + "citation" : "HernandezFusEngDes_2018", + "mat_number" : 38, + "name" : "Be12V" + } + }, + "C" : { + "atoms_per_molecule" : -1.0, + "comp" : { + "C12" : 0.9884157059206881, + "C13" : 0.01158429407931195 + }, + "density" : 1.70, + "mass" : 1.0, + "metadata" : { + "citation" : "pnnl-15870rev1", + "mat_number" : 30, + "name" : "C" + } + }, + "Concrete" : { + "atoms_per_molecule" : -1.0, + "comp" : { + "Al27" : 0.04574604574604575, + "Ca40" : 0.08017233800922421, + "Ca42" : 0.0005618092311226244, + "Ca43" : 0.0001200187190201692, + "Ca44" : 0.001897539228386041, + "Ca46" : 3.804028650010022e-06, + "Ca48" : 0.0001855737246798945, + "Fe54" : 0.0006999370088460896, + "Fe56" : 0.01139396293108826, + "Fe57" : 0.0002678427690259882, + "Fe58" : 3.626968905206153e-05, + "H1" : 0.005556728345316542, + "H2" : 1.277212689016125e-06, + "K39" : 0.01788017933728963, + "K40" : 2.300805126230926e-06, + "K41" : 0.001356539096603378, + "Mg24" : 0.001999419151102834, + "Mg25" : 0.0002636848376465976, + "Mg26" : 0.0003018985762531342, + "Na23" : 0.01710101710101710, + "O16" : 0.4967267244665385, + "O17" : 0.0002010955945658462, + "O18" : 0.001148678015393714, + "S32" : 0.001215198947223511, + "S33" : 9.894597977716467e-06, + "S34" : 5.776382351146931e-05, + "S36" : 1.439142885858669e-07, + "Si28" : 0.2894642400169712, + "Si29" : 0.01523039312435839, + "Si30" : 0.01039768195098547 + }, + "density" : 2.350, + "mass" : 99.99990000000001, + "metadata" : { + "citation" : "pnnl-15870rev1", + "mat_number" : 26, + "name" : "Concrete" + } + }, + "Cr3FS" : { + "atoms_per_molecule" : -1.0, + "comp" : { + "C12" : 0.0009884157059206881, + "C13" : 1.158429407931195e-05, + "Cr50" : 0.001252105960929719, + "Cr52" : 0.02510980870578141, + "Cr53" : 0.002902076066128607, + "Cr54" : 0.0007360092671602731, + "Fe54" : 0.05250933706374707, + "Fe56" : 0.8547761191063291, + "Fe57" : 0.02009358851028490, + "Fe58" : 0.002720955319639026, + "Mn55" : 0.005000000000000001, + "Si28" : 0.001286130815043936, + "Si29" : 6.767080424622452e-05, + "Si30" : 4.619838070984010e-05, + "V50" : 6.128008388881871e-06, + "V51" : 0.002493871991611119, + "W180" : 3.523726595200026e-05, + "W182" : 0.007868114843115061, + "W183" : 0.004272180758624062, + "W184" : 0.009197457626185688, + "W186" : 0.008627009506123195 + }, + "density" : 7.890, + "mass" : 100.0, + "metadata" : { + "citation" : "JawadORNL_2005 and ???", + "mat_number" : 19, + "name" : "Cr3FS" + } + }, + "Cu" : { + "atoms_per_molecule" : -1.0, + "comp" : { + "Cu63" : 0.6847919524171371, + "Cu65" : 0.3152080475828630 + }, + "density" : 8.960000000000001, + "mass" : 1.0, + "metadata" : { + "citation" : "pnnl-15870rev1", + "mat_number" : 32, + "name" : "Cu" + } + }, + "D2O" : { + "atoms_per_molecule" : -1.0, + "comp" : { + "H2" : 0.2011330, + "O16" : 0.7967020924032117, + "O17" : 0.0003225380738991630, + "O18" : 0.001842369522889218 + }, + "density" : 1.105340, + "mass" : 100.0, + "metadata" : { + "citation" : "pnnl-15870rev1", + "mat_number" : 21, + "name" : "D2O" + } + }, + "EUROFER97" : { + "atoms_per_molecule" : -1.0, + "comp" : { + "C12" : 0.001087257276512757, + "C13" : 1.274272348724315e-05, + "Cr50" : 0.003714581017424833, + "Cr52" : 0.07449243249381818, + "Cr53" : 0.008609492329514870, + "Cr54" : 0.002183494159242144, + "Fe54" : 0.05032450603013023, + "Fe56" : 0.819210227471650, + "Fe57" : 0.01925752585535744, + "Fe58" : 0.002607740642862302, + "Mn55" : 0.00420, + "Ta180" : 1.672104004461284e-07, + "Ta181" : 0.001399832789599554, + "V50" : 4.657286375550221e-06, + "V51" : 0.001895342713624450, + "W180" : 1.292033084906676e-05, + "W182" : 0.002884975442475522, + "W183" : 0.001566466278162156, + "W184" : 0.003372401129601418, + "W186" : 0.003163236818911838 + }, + "density" : 7.750, + "mass" : 100.0, + "metadata" : { + "citation" : "MergiaJNM_2008", + "mat_number" : 7, + "name" : "EUROFER97" + } + }, + "Eins" : { + "atoms_per_molecule" : -1.0, + "comp" : { + "Al27" : 0.08599999999999999, + "C12" : 0.238405868268070, + "C13" : 0.002794131731930043, + "H1" : 0.0195954959799080, + "H2" : 4.504020092002043e-06, + "Mg24" : 0.03055639467680326, + "Mg25" : 0.004029799336959449, + "Mg26" : 0.004613805986237299, + "N14" : 0.01454308683668887, + "N15" : 5.691316331113071e-05, + "O16" : 0.4008108620544480, + "O17" : 0.0001622648725007712, + "O18" : 0.0009268730730511796, + "Si28" : 0.1814363114079837, + "Si29" : 0.009546417027592385, + "Si30" : 0.006517271564423869 + }, + "density" : 1.80, + "mass" : 100.0, + "metadata" : { + "citation" : "FESS-FNSF and ARIES GFFpolyimide", + "mat_number" : 14, + "name" : "Eins" + } + }, + "EthyleneGlycol" : { + "atoms_per_molecule" : 10.0, + "comp" : { + "C12" : 0.3825357389303309, + "C13" : 0.004483342857738278, + "H1" : 0.09741351399339676, + "H2" : 2.239047303057042e-05, + "O16" : 0.5141479009385607, + "O17" : 0.0002081484098627083, + "O18" : 0.001188964397080138 + }, + "density" : 1.1140, + "mass" : 62.06792616656458, + "metadata" : { + "citation" : "pnnl-15870rev1", + "mat_number" : 56, + "name" : "EthyleneGlycol" + } + }, + "Fe" : { + "atoms_per_molecule" : -1.0, + "comp" : { + "Fe54" : 0.05645558226400071, + "Fe56" : 0.9190152877178035, + "Fe57" : 0.02160368617383604, + "Fe58" : 0.002925443844359774 + }, + "density" : 7.8740, + "mass" : 100.0, + "metadata" : { + "citation" : "pnnl-15870rev1", + "mat_number" : 28, + "name" : "Fe" + } + }, + "FlibeLi60.0" : { + "atoms_per_molecule" : 7.0, + "comp" : { + "Be9" : 0.09218298421965840, + "F19" : 0.7773164331602028, + "Li6" : 0.07830034957208326, + "Li7" : 0.05220023304805553 + }, + "density" : 1.940, + "mass" : 97.76406288307290, + "metadata" : { + "citation" : "SohalINLEXT-10-18297_2013", + "mat_number" : 48, + "name" : "FlibeLi60.0" + } + }, + "FlibeNat" : { + "atoms_per_molecule" : 7.0, + "comp" : { + "Be9" : 0.09113721873622968, + "F19" : 0.7684982038266430, + "Li6" : 0.009233833552264823, + "Li7" : 0.1311307438848624 + }, + "density" : 1.940, + "mass" : 98.88586892346537, + "metadata" : { + "citation" : "SohalINLEXT-10-18297_2013", + "mat_number" : 47, + "name" : "FlibeNat" + } + }, + "HT9" : { + "atoms_per_molecule" : -1.0, + "comp" : { + "C12" : 0.001976831411841376, + "C13" : 2.316858815862390e-05, + "Cr50" : 0.005008423843718876, + "Cr52" : 0.1004392348231256, + "Cr53" : 0.01160830426451443, + "Cr54" : 0.002944037068641092, + "Fe54" : 0.04829775062685260, + "Fe56" : 0.7862175786425808, + "Fe57" : 0.01848195352171673, + "Fe58" : 0.002502717208849787, + "Mo100" : 0.001022398408082629, + "Mo92" : 0.001391630753435387, + "Mo94" : 0.0008954079005343189, + "Mo95" : 0.001566602543416451, + "Mo96" : 0.001666042596696172, + "Mo97" : 0.0009694662634831474, + "Mo98" : 0.002488451534351895, + "Ni58" : 0.003359890429131619, + "Ni60" : 0.001338793130577794, + "Ni61" : 5.916795828494564e-05, + "Ni62" : 0.0001917464037556326, + "Ni64" : 5.040207825000851e-05, + "V50" : 6.128008388881870e-06, + "V51" : 0.002493871991611118, + "W180" : 5.872877658666708e-06, + "W182" : 0.001311352473852510, + "W183" : 0.0007120301264373436, + "W184" : 0.001532909604364281, + "W186" : 0.001437834917687199 + }, + "density" : 7.80, + "mass" : 100.0, + "metadata" : { + "citation" : "KluehJNM_2000 and SmithBCSSANLvol2_1984", + "mat_number" : 6, + "name" : "HT9" + } + }, + "HeNIST" : { + "atoms_per_molecule" : -1.0, + "comp" : { + "He3" : 1.009713021901598e-06, + "He4" : 0.9999989902869781 + }, + "density" : 0.000166470, + "mass" : 100.0, + "metadata" : { + "citation" : "WidodoJoPCS_2018 and pnnl-15870rev1", + "mat_number" : 22, + "name" : 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